3P-425 : A study on the solvation thermodynamics of cellulose using 3D-RISM theory

Cellulose is abundant on earth and is used in various fields. Due its structure, cellulose dissolves hardly. Since 2004, it has been confirmed that an alkali solution containing urea and thiourea dissolves cellulose at low temperature. Cai and Xiong compared three kinds alkali/urea solution (i.e., LiOH, NaOH and KOH) in solvation of cellulose to figure out that cellulose was insoluble in KOH/urea solvent. This study focuses in calculating the solvation thermodynamics and affinity between cellulose and molecule in three solutions calculated using The three-dimensional Reference Interaction Site Model (3D-RISM) theory combined with the Kovalenko-Hirata (KH) closure approximation. It explains why KOH/urea does not dissolve cellulose in thermodynamic information.